USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 ALA H1 : A 1 ALA N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 ALA H2 : A 1 ALA N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 SER OG : rot -8:sc= 0.652 USER MOD Set 1.2: A 23 THR OG1 : rot -108:sc= 0.94 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.052 K(o=-0.052,f=-0.76) USER MOD Single : A 12 THR OG1 : rot 72:sc= 1.16 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0605 X(o=-0.06,f=-0.075) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.823 2.383 -3.257 1.00 0.00 N ATOM 2 CA ALA A 1 4.521 2.422 -4.679 1.00 0.00 C ATOM 3 C ALA A 1 3.903 1.110 -5.145 1.00 0.00 C ATOM 4 O ALA A 1 4.500 0.047 -4.998 1.00 0.00 O ATOM 5 CB ALA A 1 5.780 2.730 -5.477 1.00 0.00 C ATOM 0 H3 ALA A 1 5.243 3.289 -2.966 1.00 0.00 H new ATOM 0 HA ALA A 1 3.793 3.215 -4.850 1.00 0.00 H new ATOM 0 HB1 ALA A 1 5.540 2.756 -6.540 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.177 3.698 -5.171 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.526 1.957 -5.293 1.00 0.00 H new ATOM 11 N GLY A 2 2.708 1.202 -5.712 1.00 0.00 N ATOM 12 CA GLY A 2 2.017 0.026 -6.204 1.00 0.00 C ATOM 13 C GLY A 2 1.478 -0.852 -5.091 1.00 0.00 C ATOM 14 O GLY A 2 1.483 -2.074 -5.206 1.00 0.00 O ATOM 0 H GLY A 2 2.201 2.078 -5.841 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.193 0.337 -6.846 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.699 -0.558 -6.822 1.00 0.00 H new ATOM 18 N GLU A 3 1.000 -0.228 -4.023 1.00 0.00 N ATOM 19 CA GLU A 3 0.445 -0.964 -2.896 1.00 0.00 C ATOM 20 C GLU A 3 -0.813 -0.269 -2.390 1.00 0.00 C ATOM 21 O GLU A 3 -0.763 0.861 -1.883 1.00 0.00 O ATOM 22 CB GLU A 3 1.476 -1.066 -1.773 1.00 0.00 C ATOM 23 CG GLU A 3 1.071 -1.978 -0.628 1.00 0.00 C ATOM 24 CD GLU A 3 0.920 -3.429 -1.023 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.009 -3.748 -1.808 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.704 -4.259 -0.514 1.00 0.00 O ATOM 0 H GLU A 3 0.986 0.786 -3.914 1.00 0.00 H new ATOM 0 HA GLU A 3 0.186 -1.970 -3.225 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.416 -1.425 -2.192 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.664 -0.068 -1.377 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.816 -1.903 0.164 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.127 -1.625 -0.212 1.00 0.00 H new ATOM 33 N THR A 4 -1.941 -0.945 -2.534 1.00 0.00 N ATOM 34 CA THR A 4 -3.211 -0.397 -2.100 1.00 0.00 C ATOM 35 C THR A 4 -3.753 -1.150 -0.899 1.00 0.00 C ATOM 36 O THR A 4 -3.495 -2.339 -0.730 1.00 0.00 O ATOM 37 CB THR A 4 -4.263 -0.424 -3.218 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.404 -1.756 -3.731 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.888 0.527 -4.345 1.00 0.00 C ATOM 0 H THR A 4 -2.001 -1.875 -2.949 1.00 0.00 H new ATOM 0 HA THR A 4 -3.018 0.640 -1.825 1.00 0.00 H new ATOM 0 HB THR A 4 -5.213 -0.098 -2.796 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.078 -1.763 -4.442 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.650 0.488 -5.123 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.819 1.543 -3.956 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.926 0.233 -4.764 1.00 0.00 H new ATOM 47 N CYS A 5 -4.517 -0.454 -0.081 1.00 0.00 N ATOM 48 CA CYS A 5 -5.106 -1.057 1.105 1.00 0.00 C ATOM 49 C CYS A 5 -6.621 -1.014 1.011 1.00 0.00 C ATOM 50 O CYS A 5 -7.309 -0.773 1.993 1.00 0.00 O ATOM 51 CB CYS A 5 -4.631 -0.329 2.370 1.00 0.00 C ATOM 52 SG CYS A 5 -4.950 -1.233 3.922 1.00 0.00 S ATOM 0 H CYS A 5 -4.747 0.531 -0.213 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.785 -2.097 1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.561 -0.141 2.286 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.122 0.643 2.422 1.00 0.00 H new ATOM 57 N VAL A 6 -7.133 -1.254 -0.187 1.00 0.00 N ATOM 58 CA VAL A 6 -8.574 -1.242 -0.418 1.00 0.00 C ATOM 59 C VAL A 6 -9.256 -2.326 0.410 1.00 0.00 C ATOM 60 O VAL A 6 -10.318 -2.106 0.990 1.00 0.00 O ATOM 61 CB VAL A 6 -8.914 -1.440 -1.911 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.407 -1.270 -2.155 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.115 -0.476 -2.776 1.00 0.00 C ATOM 0 H VAL A 6 -6.574 -1.460 -1.015 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.943 -0.264 -0.111 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.640 -2.458 -2.189 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.621 -1.414 -3.214 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.958 -2.007 -1.570 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.713 -0.267 -1.856 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.369 -0.632 -3.824 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.353 0.549 -2.493 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.050 -0.654 -2.631 1.00 0.00 H new ATOM 73 N GLY A 7 -8.622 -3.491 0.472 1.00 0.00 N ATOM 74 CA GLY A 7 -9.160 -4.599 1.240 1.00 0.00 C ATOM 75 C GLY A 7 -8.712 -4.570 2.685 1.00 0.00 C ATOM 76 O GLY A 7 -8.854 -5.551 3.412 1.00 0.00 O ATOM 0 H GLY A 7 -7.739 -3.689 0.001 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.249 -4.571 1.199 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.848 -5.539 0.784 1.00 0.00 H new ATOM 80 N GLY A 8 -8.163 -3.438 3.085 1.00 0.00 N ATOM 81 CA GLY A 8 -7.683 -3.264 4.444 1.00 0.00 C ATOM 82 C GLY A 8 -6.460 -4.103 4.743 1.00 0.00 C ATOM 83 O GLY A 8 -6.151 -4.380 5.901 1.00 0.00 O ATOM 0 H GLY A 8 -8.038 -2.622 2.486 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.447 -2.213 4.610 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.478 -3.526 5.142 1.00 0.00 H new ATOM 87 N THR A 9 -5.770 -4.503 3.691 1.00 0.00 N ATOM 88 CA THR A 9 -4.571 -5.317 3.812 1.00 0.00 C ATOM 89 C THR A 9 -3.612 -5.057 2.656 1.00 0.00 C ATOM 90 O THR A 9 -4.042 -4.798 1.529 1.00 0.00 O ATOM 91 CB THR A 9 -4.916 -6.818 3.850 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.101 -7.066 3.079 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.118 -7.306 5.278 1.00 0.00 C ATOM 0 H THR A 9 -6.023 -4.274 2.730 1.00 0.00 H new ATOM 0 HA THR A 9 -4.090 -5.037 4.749 1.00 0.00 H new ATOM 0 HB THR A 9 -4.078 -7.367 3.421 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.314 -8.022 3.106 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.360 -8.369 5.269 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.204 -7.147 5.850 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.935 -6.752 5.740 1.00 0.00 H new ATOM 101 N CYS A 10 -2.320 -5.139 2.941 1.00 0.00 N ATOM 102 CA CYS A 10 -1.288 -4.935 1.932 1.00 0.00 C ATOM 103 C CYS A 10 -0.518 -6.228 1.724 1.00 0.00 C ATOM 104 O CYS A 10 -0.587 -7.141 2.550 1.00 0.00 O ATOM 105 CB CYS A 10 -0.304 -3.840 2.351 1.00 0.00 C ATOM 106 SG CYS A 10 -1.070 -2.364 3.102 1.00 0.00 S ATOM 0 H CYS A 10 -1.958 -5.347 3.872 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.780 -4.628 1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.407 -4.263 3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.266 -3.530 1.475 1.00 0.00 H new ATOM 111 N ASN A 11 0.233 -6.287 0.642 1.00 0.00 N ATOM 112 CA ASN A 11 1.051 -7.449 0.336 1.00 0.00 C ATOM 113 C ASN A 11 2.389 -7.297 1.043 1.00 0.00 C ATOM 114 O ASN A 11 2.967 -8.261 1.544 1.00 0.00 O ATOM 115 CB ASN A 11 1.250 -7.580 -1.181 1.00 0.00 C ATOM 116 CG ASN A 11 1.976 -8.854 -1.587 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.157 -9.039 -1.299 1.00 0.00 O ATOM 118 ND2 ASN A 11 1.270 -9.743 -2.271 1.00 0.00 N ATOM 0 H ASN A 11 0.295 -5.537 -0.047 1.00 0.00 H new ATOM 0 HA ASN A 11 0.554 -8.355 0.684 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.277 -7.553 -1.671 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.813 -6.719 -1.542 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.705 -10.614 -2.576 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.292 -9.556 -2.492 1.00 0.00 H new ATOM 125 N THR A 12 2.852 -6.055 1.083 1.00 0.00 N ATOM 126 CA THR A 12 4.108 -5.708 1.724 1.00 0.00 C ATOM 127 C THR A 12 4.074 -6.049 3.215 1.00 0.00 C ATOM 128 O THR A 12 3.171 -5.623 3.943 1.00 0.00 O ATOM 129 CB THR A 12 4.406 -4.206 1.545 1.00 0.00 C ATOM 130 OG1 THR A 12 4.318 -3.852 0.158 1.00 0.00 O ATOM 131 CG2 THR A 12 5.792 -3.852 2.071 1.00 0.00 C ATOM 0 H THR A 12 2.364 -5.260 0.670 1.00 0.00 H new ATOM 0 HA THR A 12 4.897 -6.291 1.249 1.00 0.00 H new ATOM 0 HB THR A 12 3.666 -3.646 2.117 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.380 -3.869 -0.125 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.973 -2.786 1.931 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.851 -4.094 3.132 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.544 -4.423 1.527 1.00 0.00 H new ATOM 139 N PRO A 13 5.054 -6.836 3.686 1.00 0.00 N ATOM 140 CA PRO A 13 5.134 -7.246 5.087 1.00 0.00 C ATOM 141 C PRO A 13 5.334 -6.067 6.031 1.00 0.00 C ATOM 142 O PRO A 13 6.211 -5.225 5.826 1.00 0.00 O ATOM 143 CB PRO A 13 6.351 -8.172 5.141 1.00 0.00 C ATOM 144 CG PRO A 13 6.637 -8.538 3.726 1.00 0.00 C ATOM 145 CD PRO A 13 6.147 -7.396 2.884 1.00 0.00 C ATOM 0 HA PRO A 13 4.208 -7.723 5.409 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.205 -7.671 5.597 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.143 -9.058 5.741 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.704 -8.701 3.575 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.131 -9.465 3.455 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.932 -6.662 2.704 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.798 -7.735 1.908 1.00 0.00 H new ATOM 153 N GLY A 14 4.515 -6.031 7.070 1.00 0.00 N ATOM 154 CA GLY A 14 4.591 -4.973 8.062 1.00 0.00 C ATOM 155 C GLY A 14 4.291 -3.600 7.493 1.00 0.00 C ATOM 156 O GLY A 14 4.855 -2.599 7.944 1.00 0.00 O ATOM 0 H GLY A 14 3.789 -6.725 7.248 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.888 -5.187 8.867 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.588 -4.967 8.502 1.00 0.00 H new ATOM 160 N ALA A 15 3.405 -3.545 6.510 1.00 0.00 N ATOM 161 CA ALA A 15 3.030 -2.286 5.889 1.00 0.00 C ATOM 162 C ALA A 15 1.858 -1.656 6.627 1.00 0.00 C ATOM 163 O ALA A 15 0.980 -2.356 7.131 1.00 0.00 O ATOM 164 CB ALA A 15 2.680 -2.493 4.424 1.00 0.00 C ATOM 0 H ALA A 15 2.931 -4.362 6.125 1.00 0.00 H new ATOM 0 HA ALA A 15 3.883 -1.610 5.948 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.402 -1.538 3.978 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.543 -2.902 3.898 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.844 -3.188 4.344 1.00 0.00 H new ATOM 170 N THR A 16 1.846 -0.337 6.679 1.00 0.00 N ATOM 171 CA THR A 16 0.781 0.391 7.337 1.00 0.00 C ATOM 172 C THR A 16 -0.336 0.671 6.342 1.00 0.00 C ATOM 173 O THR A 16 -0.086 0.850 5.148 1.00 0.00 O ATOM 174 CB THR A 16 1.292 1.717 7.917 1.00 0.00 C ATOM 175 OG1 THR A 16 2.658 1.562 8.335 1.00 0.00 O ATOM 176 CG2 THR A 16 0.445 2.155 9.104 1.00 0.00 C ATOM 0 H THR A 16 2.569 0.255 6.269 1.00 0.00 H new ATOM 0 HA THR A 16 0.406 -0.221 8.157 1.00 0.00 H new ATOM 0 HB THR A 16 1.223 2.481 7.143 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.985 2.409 8.704 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.828 3.097 9.496 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.588 2.289 8.784 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.488 1.393 9.883 1.00 0.00 H new ATOM 184 N CYS A 17 -1.560 0.698 6.826 1.00 0.00 N ATOM 185 CA CYS A 17 -2.703 0.943 5.965 1.00 0.00 C ATOM 186 C CYS A 17 -3.046 2.426 5.919 1.00 0.00 C ATOM 187 O CYS A 17 -3.069 3.109 6.943 1.00 0.00 O ATOM 188 CB CYS A 17 -3.915 0.136 6.430 1.00 0.00 C ATOM 189 SG CYS A 17 -5.339 0.217 5.291 1.00 0.00 S ATOM 0 H CYS A 17 -1.791 0.554 7.809 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.435 0.621 4.959 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.620 -0.906 6.553 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.225 0.497 7.410 1.00 0.00 H new ATOM 194 N SER A 18 -3.314 2.906 4.720 1.00 0.00 N ATOM 195 CA SER A 18 -3.671 4.292 4.486 1.00 0.00 C ATOM 196 C SER A 18 -4.712 4.332 3.389 1.00 0.00 C ATOM 197 O SER A 18 -4.477 4.897 2.326 1.00 0.00 O ATOM 198 CB SER A 18 -2.428 5.097 4.098 1.00 0.00 C ATOM 199 OG SER A 18 -1.431 4.994 5.103 1.00 0.00 O ATOM 0 H SER A 18 -3.290 2.339 3.872 1.00 0.00 H new ATOM 0 HA SER A 18 -4.081 4.739 5.392 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.034 4.733 3.149 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.697 6.143 3.951 1.00 0.00 H new ATOM 0 HG SER A 18 -1.802 4.536 5.886 1.00 0.00 H new ATOM 205 N TRP A 19 -5.839 3.663 3.661 1.00 0.00 N ATOM 206 CA TRP A 19 -6.950 3.528 2.718 1.00 0.00 C ATOM 207 C TRP A 19 -7.098 4.746 1.808 1.00 0.00 C ATOM 208 O TRP A 19 -7.160 5.884 2.273 1.00 0.00 O ATOM 209 CB TRP A 19 -8.263 3.284 3.469 1.00 0.00 C ATOM 210 CG TRP A 19 -9.242 2.468 2.680 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.375 1.111 2.702 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.203 2.947 1.731 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.357 0.716 1.827 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.882 1.825 1.221 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.553 4.215 1.265 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.890 1.934 0.268 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.556 4.324 0.319 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.214 3.189 -0.170 1.00 0.00 C ATOM 0 H TRP A 19 -6.005 3.196 4.553 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.721 2.670 2.085 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.049 2.776 4.410 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.716 4.243 3.720 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.792 0.443 3.319 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.648 -0.247 1.657 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.050 5.095 1.636 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.398 1.060 -0.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.836 5.300 -0.048 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.993 3.307 -0.908 1.00 0.00 H new ATOM 229 N PRO A 20 -7.141 4.509 0.489 1.00 0.00 N ATOM 230 CA PRO A 20 -7.071 3.170 -0.090 1.00 0.00 C ATOM 231 C PRO A 20 -5.664 2.745 -0.517 1.00 0.00 C ATOM 232 O PRO A 20 -5.510 1.939 -1.434 1.00 0.00 O ATOM 233 CB PRO A 20 -7.957 3.333 -1.311 1.00 0.00 C ATOM 234 CG PRO A 20 -7.710 4.735 -1.774 1.00 0.00 C ATOM 235 CD PRO A 20 -7.283 5.531 -0.559 1.00 0.00 C ATOM 0 HA PRO A 20 -7.368 2.398 0.620 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.702 2.609 -2.085 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.007 3.177 -1.062 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.936 4.757 -2.542 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.611 5.160 -2.217 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.346 6.059 -0.734 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.026 6.282 -0.290 1.00 0.00 H new ATOM 243 N VAL A 21 -4.643 3.264 0.143 1.00 0.00 N ATOM 244 CA VAL A 21 -3.266 2.907 -0.206 1.00 0.00 C ATOM 245 C VAL A 21 -2.493 2.380 0.994 1.00 0.00 C ATOM 246 O VAL A 21 -3.018 2.313 2.099 1.00 0.00 O ATOM 247 CB VAL A 21 -2.488 4.090 -0.826 1.00 0.00 C ATOM 248 CG1 VAL A 21 -2.983 4.382 -2.233 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.590 5.336 0.041 1.00 0.00 C ATOM 0 H VAL A 21 -4.732 3.926 0.914 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.351 2.117 -0.952 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.438 3.802 -0.879 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.422 5.218 -2.650 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.841 3.501 -2.859 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.042 4.637 -2.200 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.032 6.149 -0.423 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.636 5.625 0.141 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.175 5.128 1.027 1.00 0.00 H new ATOM 259 N CYS A 22 -1.249 1.990 0.767 1.00 0.00 N ATOM 260 CA CYS A 22 -0.411 1.462 1.834 1.00 0.00 C ATOM 261 C CYS A 22 0.821 2.327 2.045 1.00 0.00 C ATOM 262 O CYS A 22 1.325 2.949 1.107 1.00 0.00 O ATOM 263 CB CYS A 22 -0.003 0.029 1.524 1.00 0.00 C ATOM 264 SG CYS A 22 -1.406 -1.138 1.521 1.00 0.00 S ATOM 0 H CYS A 22 -0.796 2.029 -0.146 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.992 1.473 2.756 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.486 0.001 0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.732 -0.299 2.259 1.00 0.00 H new ATOM 269 N THR A 23 1.296 2.374 3.281 1.00 0.00 N ATOM 270 CA THR A 23 2.463 3.168 3.621 1.00 0.00 C ATOM 271 C THR A 23 3.454 2.368 4.465 1.00 0.00 C ATOM 272 O THR A 23 3.133 1.304 4.991 1.00 0.00 O ATOM 273 CB THR A 23 2.067 4.450 4.382 1.00 0.00 C ATOM 274 OG1 THR A 23 1.135 4.134 5.425 1.00 0.00 O ATOM 275 CG2 THR A 23 1.457 5.483 3.447 1.00 0.00 C ATOM 0 H THR A 23 0.888 1.868 4.067 1.00 0.00 H new ATOM 0 HA THR A 23 2.940 3.445 2.681 1.00 0.00 H new ATOM 0 HB THR A 23 2.972 4.874 4.816 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.246 4.467 5.182 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.189 6.374 4.015 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.180 5.748 2.676 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.564 5.068 2.980 1.00 0.00 H new ATOM 283 N ARG A 24 4.659 2.895 4.582 1.00 0.00 N ATOM 284 CA ARG A 24 5.722 2.276 5.350 1.00 0.00 C ATOM 285 C ARG A 24 6.642 3.354 5.897 1.00 0.00 C ATOM 286 O ARG A 24 7.217 4.125 5.134 1.00 0.00 O ATOM 287 CB ARG A 24 6.526 1.302 4.480 1.00 0.00 C ATOM 288 CG ARG A 24 6.082 -0.148 4.588 1.00 0.00 C ATOM 289 CD ARG A 24 6.314 -0.700 5.986 1.00 0.00 C ATOM 290 NE ARG A 24 7.703 -0.531 6.424 1.00 0.00 N ATOM 291 CZ ARG A 24 8.173 -0.954 7.601 1.00 0.00 C ATOM 292 NH1 ARG A 24 7.384 -1.622 8.436 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.441 -0.722 7.932 1.00 0.00 N ATOM 0 H ARG A 24 4.929 3.774 4.141 1.00 0.00 H new ATOM 0 HA ARG A 24 5.279 1.716 6.173 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.450 1.616 3.439 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.578 1.369 4.758 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.024 -0.225 4.336 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.627 -0.751 3.862 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.649 -0.197 6.688 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.055 -1.759 6.005 1.00 0.00 H new ATOM 0 HE ARG A 24 8.351 -0.061 5.791 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.416 -1.814 8.179 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.747 -1.943 9.334 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.053 -0.222 7.287 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.801 -1.044 8.830 1.00 0.00 H new ATOM 307 N ASN A 25 6.759 3.408 7.219 1.00 0.00 N ATOM 308 CA ASN A 25 7.602 4.398 7.897 1.00 0.00 C ATOM 309 C ASN A 25 7.188 5.822 7.513 1.00 0.00 C ATOM 310 O ASN A 25 8.025 6.705 7.340 1.00 0.00 O ATOM 311 CB ASN A 25 9.083 4.164 7.565 1.00 0.00 C ATOM 312 CG ASN A 25 10.018 4.820 8.568 1.00 0.00 C ATOM 313 OD1 ASN A 25 10.024 4.469 9.746 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.811 5.777 8.108 1.00 0.00 N ATOM 0 H ASN A 25 6.276 2.771 7.853 1.00 0.00 H new ATOM 0 HA ASN A 25 7.464 4.280 8.972 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.280 3.092 7.537 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.294 4.553 6.569 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.457 6.251 8.739 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.776 6.039 7.123 1.00 0.00 H new ATOM 321 N GLY A 26 5.881 6.031 7.386 1.00 0.00 N ATOM 322 CA GLY A 26 5.356 7.340 7.033 1.00 0.00 C ATOM 323 C GLY A 26 5.534 7.689 5.565 1.00 0.00 C ATOM 324 O GLY A 26 5.308 8.830 5.163 1.00 0.00 O ATOM 0 H GLY A 26 5.171 5.312 7.522 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.295 7.376 7.281 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.851 8.097 7.641 1.00 0.00 H new ATOM 328 N LEU A 27 5.928 6.714 4.758 1.00 0.00 N ATOM 329 CA LEU A 27 6.122 6.935 3.330 1.00 0.00 C ATOM 330 C LEU A 27 5.227 5.996 2.536 1.00 0.00 C ATOM 331 O LEU A 27 5.175 4.804 2.817 1.00 0.00 O ATOM 332 CB LEU A 27 7.589 6.707 2.948 1.00 0.00 C ATOM 333 CG LEU A 27 8.597 7.621 3.650 1.00 0.00 C ATOM 334 CD1 LEU A 27 10.019 7.227 3.281 1.00 0.00 C ATOM 335 CD2 LEU A 27 8.339 9.078 3.289 1.00 0.00 C ATOM 0 H LEU A 27 6.120 5.761 5.067 1.00 0.00 H new ATOM 0 HA LEU A 27 5.857 7.966 3.096 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.848 5.671 3.168 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.692 6.840 1.871 1.00 0.00 H new ATOM 0 HG LEU A 27 8.474 7.505 4.727 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.723 7.887 3.789 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.202 6.197 3.587 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.153 7.315 2.203 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.065 9.713 3.797 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.435 9.208 2.211 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.332 9.357 3.600 1.00 0.00 H new ATOM 347 N PRO A 28 4.498 6.515 1.541 1.00 0.00 N ATOM 348 CA PRO A 28 3.601 5.699 0.724 1.00 0.00 C ATOM 349 C PRO A 28 4.347 4.632 -0.063 1.00 0.00 C ATOM 350 O PRO A 28 5.443 4.865 -0.574 1.00 0.00 O ATOM 351 CB PRO A 28 2.941 6.687 -0.232 1.00 0.00 C ATOM 352 CG PRO A 28 3.232 8.046 0.316 1.00 0.00 C ATOM 353 CD PRO A 28 4.487 7.927 1.139 1.00 0.00 C ATOM 0 HA PRO A 28 2.886 5.162 1.347 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.339 6.579 -1.241 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.867 6.513 -0.293 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.366 8.767 -0.491 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.402 8.402 0.927 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.373 8.187 0.560 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.465 8.591 2.003 1.00 0.00 H new ATOM 361 N VAL A 29 3.738 3.466 -0.162 1.00 0.00 N ATOM 362 CA VAL A 29 4.326 2.355 -0.889 1.00 0.00 C ATOM 363 C VAL A 29 3.865 2.383 -2.342 1.00 0.00 C ATOM 364 O VAL A 29 2.664 2.419 -2.623 1.00 0.00 O ATOM 365 CB VAL A 29 3.975 0.993 -0.243 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.661 -0.146 -0.983 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.370 0.983 1.225 1.00 0.00 C ATOM 0 H VAL A 29 2.830 3.262 0.255 1.00 0.00 H new ATOM 0 HA VAL A 29 5.409 2.467 -0.848 1.00 0.00 H new ATOM 0 HB VAL A 29 2.897 0.849 -0.314 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.401 -1.094 -0.513 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.333 -0.154 -2.022 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.741 -0.006 -0.945 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.116 0.018 1.664 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.443 1.151 1.314 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.834 1.773 1.751 1.00 0.00 H new TER 377 VAL A 29